N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide

C21H25FN2O3S — CID 118027843

IUPACN-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cc(NS(C)=O)c(F)cc2OCC2CC2)c2c(c1=O)CCCC2
InChIInChI=1S/C21H25FN2O3S/c1-24-11-17(14-5-3-4-6-15(14)21(24)25)16-9-19(23-28(2)26)18(22)10-20(16)27-12-13-7-8-13/h9-11,13,23H,3-8,12H2,1-2H3
InChIKeyCREZOWZEXVBVMI-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.56
Rot. Bonds6

About N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide

N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide (PubChem CID 118027843) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide
PubChem CID118027843
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide
SMILESCn1cc(-c2cc(NS(C)=O)c(F)cc2OCC2CC2)c2c(c1=O)CCCC2
InChIInChI=1S/C21H25FN2O3S/c1-24-11-17(14-5-3-4-6-15(14)21(24)25)16-9-19(23-28(2)26)18(22)10-20(16)27-12-13-7-8-13/h9-11,13,23H,3-8,12H2,1-2H3
InChIKeyCREZOWZEXVBVMI-UHFFFAOYSA-N
XLogP3.56
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide?
The IUPAC name of N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide (CID 118027843) is N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide?
The canonical SMILES for N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide is Cn1cc(-c2cc(NS(C)=O)c(F)cc2OCC2CC2)c2c(c1=O)CCCC2.
What is the InChIKey of N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide?
The InChIKey is CREZOWZEXVBVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-24-11-17(14-5-3-4-6-15(14)21(24)25)16-9-19(23-28(2)26)18(22)10-20(16)27-12-13-7-8-13/h9-11,13,23H,3-8,12H2,1-2H3.
What are the key properties of N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide?
N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide has a molecular weight of 404.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylmethoxy)-2-fluoro-5-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 118027843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).